(+)-Yatakemycin

Base Information

• Chemical Name: (+)-Yatakemycin
• CAS No.: 606136-98-5
• Deprecated CAS: 737803-01-9,815578-96-2
• Molecular Formula: C35H29N5O8S
• Molecular Weight: 679.7
• ChEMBL ID: CHEMBL1241093
• Nikkaji Number: J2.075.026J
• Wikidata: Q76421895
• Mol file: 606136-98-5.mol

Synonyms:(+)-yatakemycin;606136-98-5;Ethanethioic acid, S-(6-(((7bR,8aS)-1,2,4,5,8,8a-hexahydro-2-((6-hydroxy-5-methoxy-1H-indol-2-yl)carbonyl)-4-oxocyclopropa(c)pyrrolo(3,2-e)indol-6-yl)carbonyl)-3,6,7,8-tetrahydro-5-hydroxy-4-methoxybenzo(1,2-b:4,3-b')dipyrrol-2-yl) ester;CHEMBL1241093;SCHEMBL13853722;Benzo[1,2-b:4,3-b']dipyrrole-2-carbothioic acid, 6-[[(7bR,8aS)-1,2,4,5,8,8a-hexahydro-2-[(5-hydroxy-6-methoxy-1H-indol-2-yl)carbonyl]-4-oxocyclopropa[c]pyrrolo[3,2-e]indol-6-yl]carbonyl]-3,6,7,8-tetrahydro-5-hydroxy-4-methoxy-, S-methyl ester

Chemical Property of (+)-Yatakemycin

Chemical Property:

• Melting Point: >220 °C (decomp)
• PSA: 206.35000
• Density: 1.72±0.1 g/cm3(Predicted)
• LogP: 4.60860
• XLogP3: 4
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 679.17368407
• Heavy Atom Count: 49
• Complexity: 1480

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=C2C=C(NC2=C1)C(=O)N3CC4CC45C3=CC(=O)C6=C5C=C(N6)C(=O)N7CCC8=C9C=C(NC9=C(C(=C87)O)OC)C(=O)SC)O
• Isomeric SMILES: COC1=C(C=C2C=C(NC2=C1)C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)C6=C5C=C(N6)C(=O)N7CCC8=C9C=C(NC9=C(C(=C87)O)OC)C(=O)SC)O